tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C22H28N4O4 — CID 122420109

IUPACtert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(c4ccccc4)C(O)C3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28N4O4/c1-14-11-26-18(13-24(14)21(29)30-22(2,3)4)17(10-23-26)25-12-16(19(27)20(25)28)15-8-6-5-7-9-15/h5-10,14,16,19,27H,11-13H2,1-4H3/t14-,16?,19?/m0/s1
InChIKeyPDDBMNVLJZBRDZ-ASFAAARLSA-N
MW412.49 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122420109) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122420109
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(c4ccccc4)C(O)C3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28N4O4/c1-14-11-26-18(13-24(14)21(29)30-22(2,3)4)17(10-23-26)25-12-16(19(27)20(25)28)15-8-6-5-7-9-15/h5-10,14,16,19,27H,11-13H2,1-4H3/t14-,16?,19?/m0/s1
InChIKeyPDDBMNVLJZBRDZ-ASFAAARLSA-N
XLogP2.51
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122420109) is tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CC(c4ccccc4)C(O)C3=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is PDDBMNVLJZBRDZ-ASFAAARLSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14-11-26-18(13-24(14)21(29)30-22(2,3)4)17(10-23-26)25-12-16(19(27)20(25)28)15-8-6-5-7-9-15/h5-10,14,16,19,27H,11-13H2,1-4H3/t14-,16?,19?/m0/s1.
What are the key properties of tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122420109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).